methyl 3-acetamido-1-ethyl-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 401279
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCCC)NC(=O)C)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)C)c(n2CC)C(=O)OC
• InChI: InChI=1S/C16H22N4O3/c1-5-7-17-11-8-12-13(19-10(3)21)14(16(22)23-4)20(6-2)15(12)18-9-11/h8-9,17H,5-7H2,1-4H3,(H,19,21)
• InChIKey: NWKLIDJVLMTXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-ethyl-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 1.9653807
• Log P: 1.9655784
• 摩尔折射率: 90.8177 cm^3
• 极化性: 33.566486 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.467532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9529012

Provided by Chembridge

• Log P: 3.17
• LOG S: -4.78
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2